Molecule card · MolClass #40284
4245596
4245596: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4245596Mitochondrial Fusion · compound_name
- MolClass ID
- 40284
- InChIKey
- QKWAOMKPHMNYNC-UHFFFAOYSA-N
- Canonical SMILES
- CC3=CC(=O)N4N=C(N1CCCC(C1)C(=O)NCCC2=CCCCC2)SC4(=N3)
- Standard InChI
- InChI=1S/C20H27N5O2S/c1-14-12-17(26)25-19(22-14)28-20(23-25)24-11-5-8-16(13-24)18(27)21-10-9-15-6-3-2-4-7-15/h6,12,16H,2-5,7-11,13H2,1H3,(H,21,27)
- Stored Murcko scaffold
- N=1C=C[CH]N2N=C(SC12)N3CCCC([CH]NCCC4=CCCCC4)C3
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 401.528 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.799
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 4245596